Austrian Grid Workpackage A-7: Electronic structure with WIEN2k

01.10.2005 - 31.03.2008
Assigned research project
The program package WIEN2k, which is used by more than 900 groups worldwide, should be grid-enabled. It allows to calculate the electronic structure of solids on the basis of quantum machanics within density functional theory (DFT). The main computational effort comes from solving the corresponding general eigenvale problem for matrices of size above 40.000. Alternative methods for the full diagonalization shall be explored such as iterative diagonalization, which is promising for parallel computing. The high complexity in materials sciences require a high functionality, which must be provided in a grid environment.

People

Project leader

Sub project leader

Project personnel

Institute

Contract/collaboration

  • Bundesministerium für Bildung Wissenschaft und Kultur

Research focus

  • Beyond TUW-research focus: 100%

Keywords

GermanEnglish
Grid-fähiggrid-enabled
WIEN2k ProgrammWIEN2k code
Festkörpersimulationsolid state simulations
DichtefunktionaltheorieDensity Functional Theory
Quantenmechanikquantum mechanics

Publications